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Recently, a semiempirical method for alloys based on equivalent crystal theory was introduced. The method successfully predicts the concentration dependence of the heat of formation and lattice parameter of binary alloys. A study of the parameters of the method is presented, along with new results for (gamma)Fe-Pd and (gamma)Fe-Ni alloys.
Pd3Fe is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded to twelve equivalent Pd atoms to form FePd12 cuboctahedra that share corners with twelve equivalent FePd12 cuboctahedra, edges with twenty-four equivalent PdFe4Pd8 cuboctahedra, faces with six equivalent FePd12 cuboctahedra, and faces with twelve equivalent PdFe4Pd8 cuboctahedra. All Fe–Pd bond lengths are 2.75 Å. Pd is bonded to four equivalent Fe and eight equivalent Pd atoms to form PdFe4Pd8 cuboctahedra that share corners with twelve equivalent PdFe4Pd8 cuboctahedra, edges with eight equivalent FePd12 cuboctahedra, edges with sixteen equivalent PdFe4Pd8 cuboctahedra, faces with four equivalent FePd12 cuboctahedra, and faces with fourteen equivalent PdFe4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.75 Å.
Fe3Pd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded to eight equivalent Fe and four equivalent Pd atoms to form FeFe8Pd4 cuboctahedra that share corners with twelve equivalent FeFe8Pd4 cuboctahedra, edges with eight equivalent PdFe12 cuboctahedra, edges with sixteen equivalent FeFe8Pd4 cuboctahedra, faces with four equivalent PdFe12 cuboctahedra, and faces with fourteen equivalent FeFe8Pd4 cuboctahedra. All Fe–Fe bond lengths are 2.64 Å. All Fe–Pd bond lengths are 2.64 Å. Pd is bonded to twelve equivalent Fe atoms to form PdFe12 cuboctahedra that share corners with twelve equivalent PdFe12 cuboctahedra, edges with twenty-four equivalent FeFe8Pd4 cuboctahedra, faces with six equivalent PdFe12 cuboctahedra, and faces with twelve equivalent FeFe8Pd4 cuboctahedra.